This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in: fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco

Most people are familiar with the fact that diamond and graphite are both composed only of carbon; yet they have very different properties which result from the very different structures of the two solids - they are polymorphs of carbon. Understanding the relationship between the structures and the properties of materials is of fundamental importance in developing and producing new materials with improved or new properties. The existence of polymorphic systems allows the direct study of the connection between structures and properties. This book provides grounding on the fundamental structural and energetic basis for polymorphism, the preparation and characterization of polymorphic substances and its importance in the specific areas of pharmaceuticals, pigments and high energy (explosive) materials. The closing chapter describes the intellectual property implications and some of the precedent patent litigations in which polymorphism has played a central role. The book contains over 2500 references to provide a ready entry into the relevant literature.

The second edition of a modern introduction to the chemistry and physics of solids. This textbook takes a unique integrated approach designed to appeal to both science and engineering students.

"Review of 1st edition"

"an extremely wide-ranging, useful book that is accessible to anyone with a firm grasp of high school science...this is an outstanding and affordable resource for the lifelong learner or current student." Choice, 2005

The book provides an introduction to the chemistry and physics of solids that acts as a foundation to courses in materials science, engineering, chemistry, and physics. It is equally accessible to both engineers and scientists, through its more scientific approach, whilst still covering the material essential to engineers.

This edition contains new sections on the use of computing methods to solve materials problems and has been thoroughly updated to include the many developments and advances made in the past 10 years, e.g. batteries, solar cells, lighting technology, lasers, graphene and graphene electronics, carbon nanotubes, and the Fukashima nuclear disaster.

The book is carefully structured into self-contained bite-sized chapters to enhance student understanding and questions have been designed to reinforce the concepts presented.

The supplementary website includes Powerpoint slides and a host of additional problems and solutions.

"Introduction to Solid State NMR Spectroscopy" is written for undergraduate and graduate students of chemistry, either taking a course in advanced or solid-state nuclear magnetic resonance spectroscopy or undertaking research projects where solid-state NMR is likely to be a major investigative technique. It will also serve as a practical introduction in industry, where the techniques can provide new or complementary information to supplement other investigative techniques.

By covering solid-state NMR spectroscopy in a clear, straightforward and approachable way with detailed descriptions of the major solid-state NMR experiments focussing on what the experiments do and what they tell the researcher, this book will serve as an ideal introduction to the subject. These descriptions are backed up by separate mathematical explanations for those who wish to gain a more sophisticated quantitative understanding of the phenomena. With additional coverage of the practical implementation of solid-state NMR experiments integrated into the discussion, this book will be essential reading for all those using, or about to use, solid-state NMR spectroscopy.

Dr Melinda Duer is a senior lecturer in the Department of Chemistry at the University of Cambridge, Cambridge, UK.

Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.

This comprehensive textbook provides a modern, self-contained treatment for upper undergraduate and graduate level students. It emphasizes the links between structure, defects, bonding, and properties throughout, and provides an integrated treatment of a wide range of materials, including crystalline, amorphous, organic and nano- materials. Boxes on synthesis methods, characterization tools, and technological applications distil specific examples and support student understanding of materials and their design. The first six chapters cover the fundamentals of extended solids, while later chapters explore a specific property or class of material, building a coherent framework for students to master core concepts with confidence, and for instructors to easily tailor the coverage to fit their own single semester course. With mathematical details given only where they strengthen understanding, 400 original figures and over 330 problems for hands-on learning, this accessible textbook is ideal for courses in chemistry and materials science.

In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

For many years it was believed that translational symmetry would be the fundamental property of crystal structures of natural and synthetic compounds. It is now recognised that many compounds crystallise without translational symmetry of their atomic structures. "Incommensurate Crystallography" gives a comprehensive account of the superspace theory for the description of crystal structures and symmetries of these incommensurately modulated crystals and incommensurate composite crystals. It thus provides the necessary background for quantitative analysis of incommensurate crystals by methods in Solid State Chemistry and Solid State Physics. The second half of "Incommensurate Crystallography" is devoted to crystallographic methods of structural analysis of incommensurate compounds. Thorough accounts are given of the diffraction by incommensurate crystals, the choice of parameters in structure refinements, and the use of superspace in analysing crystal structures. The presentation of methods of structure determination includes modern methods like the Maximum Entropy Method and Charge Flipping.

The book contains the only available complete presentation of the mode-coupling theory (MCT) of complex dynamics of glass-forming liquids, dense polymer melts, and colloidal suspensions. It describes in a self-contained manner the derivation of the MCT equations of motion and explains that the latter define a model for a statistical description of non-linear dynamics. It is shown that the equations of motion exhibit bifurcation singularities, which imply the evolution of dynamical scenarios different from those studied in other non-linear dynamics theories. The essence of the scenarios is explained by the asymptotic solution theory of the equations of motion. The leading-order results deal with scaling laws and the range of validity of these general laws is obtained by the derivation of the leading-correction results. Comparisons of numerical solutions of the MCT equations of motion with the analytic results of the asymptotic analysis demonstrate various facets of the MCT dynamics. Some comparisons of MCT results with data are used to show the relevance of MCT for the discussion of amorphous matter dynamics.

The enormous size of polymer molecules causes their molecular motions to span a broad range of length scales and give rise to viscoelastic behavior. This rate-dependence of the properties is a predominant characteristic of soft materials (rubbers, biopolymers, lubricants, adhesives, etc.). Improving the performance and developing new applications for soft materials require an understanding of the basic principles of how molecular motions underlie physical properties.
This text is intended to provide grounding in fundamental aspects of the dynamic behavior of rubbery materials, adopting a molecular perspective in its treatment to emphasize how microscopic processes are connected to the observed macroscopic behavior. The latest discoveries and advances in the science and technology of rubbery materials are described and critically analyzed.

The second edition of a modern introduction to the chemistry and physics of solids. This textbook takes a unique integrated approach designed to appeal to both science and engineering students.

"Review of 1st edition"

"an extremely wide-ranging, useful book that is accessible to anyone with a firm grasp of high school science...this is an outstanding and affordable resource for the lifelong learner or current student." Choice, 2005

The book provides an introduction to the chemistry and physics of solids that acts as a foundation to courses in materials science, engineering, chemistry, and physics. It is equally accessible to both engineers and scientists, through its more scientific approach, whilst still covering the material essential to engineers.

This edition contains new sections on the use of computing methods to solve materials problems and has been thoroughly updated to include the many developments and advances made in the past 10 years, e.g. batteries, solar cells, lighting technology, lasers, graphene and graphene electronics, carbon nanotubes, and the Fukashima nuclear disaster.

The book is carefully structured into self-contained bite-sized chapters to enhance student understanding and questions have been designed to reinforce the concepts presented.

The supplementary website includes Powerpoint slides and a host of additional problems and solutions.

A polymer physics textbook for upper level undergraduates and first year graduate students that can also be used as a useful reference for scientists and engineers working with polymers.

Polymers in Solution is devoted to the static properties of flexible polymers in solution. It presents the progress made by both theory and experiment in the years up to its original publication in 1990, and remains one of the most advanced books available on this subject. Despite the variety in the chemical composition and physical properties of long polymer chains, when in solution they show a universality in their behaviour. On the experimental side, the use of photon and neutron scattering has led to a better understanding, while the use of computer simulation has also produced interesting results. This work is the result of a collaboration between a theoretician and an experimentalist, who have both worked for many years on polymer solutions.

Now in paperback, this book provides an overview of the physics of condensed matter systems. Assuming a familiarity with the basics of quantum mechanics and statistical mechanics, the book establishes a general framework for describing condensed phases of matter based on symmetries and conservation laws. After surveying the structure and properties of materials with different symmetries, it explores the role of spatial dimensionality and microscopic interactions in determining the nature of phase transitions. Particular attention is given to critical phenomena and renormalization group methods. The properties of liquids, liquid crystals, quasicrystals, crystalline solids, magnetically ordered systems and amorphous solids are investigated in terms of their symmetry, generalized rigidity, hydrodynamics and topological defect structure. In addition to serving as a course text, this book is an essential reference for students and researchers in physics, applied physics, chemistry, materials science and engineering, who are interested in modern condensed matter physics.

This book provides a comprehensive and unified account of the structure and properties of crystalline binary adducts. Perhaps better known as molecular complexes and compounds, these crystals are currently estimated (from molecular recognition studies) to make up one quarter of the world's crystals, providing evidence for some sort of special attraction between the two components. DNA is perhaps the most famous example but others (hydrates, solvates, host-guest inclusion complexes, donor-acceptor compounds) pervade the whole body of solid state chemistry. Although much research has been published, there has never been a comprehensive and unified treatment of the whole field. This book has been designed to fill this gap, comparing and contrasting the various examples and the different types of interaction (hydrogen bonding, inclusion and localized or delocalized charge transfer). More than 600 figures, 200 tables and 3500 references are included in the book. Since most 'parent compounds' form a number of adducts, the fraction of crystalline binary adducts is only going to grow making this account just the 'tip of the iceberg.'

The book describes how the electrons in small "low-dimensional" structures interact with their surroundings. It contains a series of linked up to date review chapters as well as explanatory material and is written to be understandable to graduate students and newcomers to the field. All contributions come from leading scientists.

This book describes how the arrangement and movement of atoms in a solid are related to the forces between atoms, and how they affect the behaviour and properties of materials. The book is intended for final year undergraduate students and graduate students in physics and materials science.

The Physics and Chemistry of Solids is one of the first textbooks to discuss the physics, chemistry and materials aspects of solids from a unified viewpoint. Coverage includes both fundamental principles along with the very latest developments, such as combinatorial library synthesis, mesoporous materials, fullerenes and nanotubules, optical localization and the experimental observation of fractional electronic charge. Lucidly written and richly illustrated, this book will appeal to physicists, chemists, material scientists and engineers studying the solid state. The Physics and Chemistry of Solids features:

• A unique integrated approach to the solid state.
• A carefully structured text, with the first four chapters covering the properties of atoms in solids, whilst the remaining four concentrate on the behaviour of electrons in materials.
• Relatively self-contained chapters allowing for flexibility in the order in which they can be used.
• Many references, examples and applications, along with over 200 problems, carefully selected to test and refresh the reader’s knowledge and extend their understanding.

…this is an excellent book. Dr Paul Monk, Manchester Metropolitan University. There has been a real need for a text to cover this area. I must admit my deepest admiration for the way the author has put the text together. Dr Mike Morris, University College Cork.

…this promises to be an excellent text. Dr Anthony Powell, Heriot-Watt University.

This book covers the fundamentals of conventional transmission electron microscopy (CTEM) as applied to crystalline solids. In addition to including a large selection of worked examples and homework problems, the volume is accompanied by a supplementary website (http://ctem.web.cmu.edu/) containing interactive modules and over 30,000 lines of free Fortran 90 source code. The work is based on a lecture course given by Marc De Graef in the Department of Materials Science and Engineering at Carnegie Mellon University.

How can elements be combined to produce a solid with specified properties? This book acquaints readers with the established principles of crystallography and cohesive forces needed to address the fundamental relationship among composition, structure and bonding. Starting with an introduction to periodic trends, the book discusses crystal structures and the various primary and secondary bonding types, and finishes by describing a number of models for predicting phase stability and structure. Its large number of worked examples, exercises, and detailed descriptions of numerous crystal structures make this an outstanding advanced undergraduate or graduate-level textbook for students of materials science.

This book is for those familiar with solution-state NMR who are encountering solid-state NMR for the first time. It presents the current understanding and applications of solid-state NMR with a rigorous but readable approach, making it easy for someone who merely wishes to gain an overall impression of the subject without details. This dual requirement is met through careful construction of the material within each chapter.

The book is divided into two parts: "Fundamentals" and "Further Applications." The section on Fundamentals contains relatively long chapters that deal with the basic theory and practice of solid-state NMR. The essential differences and extra scope of solid-state NMR over solution-state is dealt with in an introductory chapter. The basic techniques that all chapters rely on are collected into a second chapter to avoid unnecessary repetition later. Remaining chapters in the "Fundamentals" part deal with the major areas of solid-state NMR which all solid-state NMR spectroscopists should know about. Each begins with an overview of the topic that puts the chapter in context.

The basic principles upon which the techniques in the chapter rely are explained in a separate section. Each of these chapters exemplifies the principles and techniques with the applications most commonly found in current practice.

The "Further Applications" section contains a series of shorter chapters which describe the NMR techniques used in other, more specific areas. The basic principles upon which these techniques rely will be expounded only if not already in the Fundamentals part.

Solid State Chemistry and its Applications, 2nd Edition: Student Edition is an extensive update and sequel to the bestselling textbook Basic Solid State Chemistry, the classic text for undergraduate teaching in solid state chemistry worldwide. Solid state chemistry lies at the heart of many significant scientific advances from recent decades, including the discovery of high-temperature superconductors, new forms of carbon and countless other developments in the synthesis, characterisation and applications of inorganic materials. Looking forward, solid state chemistry will be crucial for the development of new functional materials in areas such as energy, catalysis and electronic materials. This revised edition of Basic Solid State Chemistry has been completely rewritten and expanded to present an up-to-date account of the essential topics and recent developments in this exciting field of inorganic chemistry. Each section commences with a gentle introduction, covering basic principles, progressing seamlessly to a more advanced level in order to present a comprehensive overview of the subject. This new Student Edition includes the following updates and new features: * Expanded coverage of bonding in solids, including a new section on covalent bonding and more extensive treatment of metallic bonding. * Synthetic methods are covered extensively and new topics include microwave synthesis, combinatorial synthesis, mechano-synthesis, atomic layer deposition and spray pyrolysis. * Revised coverage of electrical, magnetic and optical properties, with additional material on semiconductors, giant and colossal magnetoresistance, multiferroics, LEDs, fibre optics and solar cells, lasers, graphene and quasicrystals. * Extended chapters on crystal defects and characterisation techniques. * Published in full colour to aid comprehension. * Extensive coverage of crystal structures for important families of inorganic solids is complemented by access to CrystalMaker(R) visualization software, allowing readers to view and rotate over 100 crystal structures in three dimensions. * Solutions to exercises and supplementary lecture material are available online. Solid State Chemistry and its Applications, 2nd Edition: Student Edition is a must-have textbook for any undergraduate or new research worker studying solid state chemistry.

Most people are familiar with the fact that diamond and graphite are both composed only of carbon; yet they have very different properties which result from the very different structures of the two solids - they are polymorphs of carbon. Understanding the relationship between the structures and the properties of materials is of fundamental importance in developing and producing new materials with improved or new properties. The existence of polymorphic systems allows the direct study of the connection between structures and properties. This book provides grounding on the fundamental structural and energetic basis for polymorphism, the preparation and characterization of polymorphic substances and its importance in the specific areas of pharmaceuticals, pigments and high energy (explosive) materials. The closing chapter describes the intellectual property implications and some of the precedent patent litigations in which polymorphism has played a central role. The book contains over 2500 references to provide a ready entry into the relevant literature.

In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

This book gives a thorough treatment of the rapidly-expanding field of coherent X-ray optics, which has recently experienced something of a renaissance with the availability of third-generation synchrotron sources. It is the first book of its kind. The author begins with a treatment of the fundamentals of X-ray diffraction for both coherent and partially coherent radiation, together with the interactions of X-rays with matter. X-ray sources, optical elements and detectors are then discussed, with an emphasis on their role in coherent X-ray optics. Various facets of coherent X-ray imaging are then discussed, including holography, interferometry, self imaging, phase contrast and phase retrieval. Lastly, the foundations of the new field of singular X-ray optics are examined. Most topics are developed from first principles, with numerous references given to the contemporary research literature. This book will be useful to X-ray physicists and students, together with optical physicists and engineers who wish to learn more about the fascinating subject of coherent X-ray optics.